3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide

C31H34N6O2 — CID 153374189

About 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide

3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (PubChem CID 153374189) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
• PubChem CID: 153374189
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
• SMILES: C=CC(=O)N1CCCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ccc(C(C)C)c(C)c3)c2)c2c(N)nccn12
• InChI: InChI=1S/C31H34N6O2/c1-5-26(38)36-15-7-6-11-25(36)30-35-27(28-29(32)33-14-16-37(28)30)21-9-8-10-22(18-21)31(39)34-23-12-13-24(19(2)3)20(4)17-23/h5,8-10,12-14,16-19,25H,1,6-7,11,15H2,2-4H3,(H2,32,33)(H,34,39)/t25-/m0/s1
• InChIKey: SMICBWMZMKZQLU-VWLOTQADSA-N
• XLogP: 5.90
• TPSA: 105.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?

The IUPAC name of 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (CID 153374189) is 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

What is the SMILES notation for 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?

The canonical SMILES for 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2cccc(C(=O)Nc3ccc(C(C)C)c(C)c3)c2)c2c(N)nccn12.

What is the InChIKey of 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?

The InChIKey is SMICBWMZMKZQLU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-5-26(38)36-15-7-6-11-25(36)30-35-27(28-29(32)33-14-16-37(28)30)21-9-8-10-22(18-21)31(39)34-23-12-13-24(19(2)3)20(4)17-23/h5,8-10,12-14,16-19,25H,1,6-7,11,15H2,2-4H3,(H2,32,33)(H,34,39)/t25-/m0/s1.

What are the key properties of 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?

3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide has a molecular weight of 522.65 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-amino-3-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 153374189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).